data_roy_amb_op_opt _audit_creation_date 2021-07-14 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P21/C' _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y+1/2,z+1/2 _cell_length_a 11.6760 _cell_length_b 13.3190 _cell_length_c 12.3586 _cell_angle_alpha 90.0000 _cell_angle_beta 141.3689 _cell_angle_gamma 90.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy H1 H 0.02750 -0.31695 -0.53104 0.00000 Uiso 1.00 S2 S -0.53404 -0.16355 -0.56853 0.00000 Uiso 1.00 O3 O -0.17316 -0.45000 -0.66938 0.00000 Uiso 1.00 O4 O -0.29428 -0.47695 -0.59903 0.00000 Uiso 1.00 N5 N -0.20666 -0.42186 -0.59958 0.00000 Uiso 1.00 C6 C -0.74807 -0.09545 -0.55204 0.00000 Uiso 1.00 C7 C -0.14348 -0.32596 -0.51813 0.00000 Uiso 1.00 C8 C -0.63419 -0.17756 -0.51403 0.00000 Uiso 1.00 H9 H -0.36751 -0.39763 -0.54097 0.00000 Uiso 1.00 H10 H -0.81160 -0.05078 -0.66271 0.00000 Uiso 1.00 H11 H -0.85674 -0.12735 -0.58190 0.00000 Uiso 1.00 H12 H 0.15650 -0.14855 -0.38464 0.00000 Uiso 1.00 N13 N -0.33319 -0.32570 -0.49525 0.00000 Uiso 1.00 N14 N -0.34647 -0.50055 -0.27400 0.00000 Uiso 1.00 C15 C -0.40325 -0.42180 -0.33823 0.00000 Uiso 1.00 C16 C -0.20543 -0.28098 -0.46664 0.00000 Uiso 1.00 C17 C -0.01602 -0.27778 -0.49088 0.00000 Uiso 1.00 C18 C 0.05418 -0.18587 -0.41116 0.00000 Uiso 1.00 C19 C -0.00305 -0.14139 -0.35677 0.00000 Uiso 1.00 C20 C -0.12961 -0.18726 -0.38402 0.00000 Uiso 1.00 C21 C -0.42751 -0.28092 -0.48080 0.00000 Uiso 1.00 C22 C -0.47143 -0.32651 -0.41652 0.00000 Uiso 1.00 C23 C -0.58942 -0.26760 -0.43688 0.00000 Uiso 1.00 H24 H 0.05575 -0.06994 -0.28947 0.00000 Uiso 1.00 H25 H -0.16981 -0.15183 -0.33840 0.00000 Uiso 1.00 H26 H -0.63723 -0.29269 -0.39370 0.00000 Uiso 1.00 H27 H -0.66659 -0.04521 -0.44083 0.00000 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type H1 C17 1.082 . S S2 C8 1.757 . S S2 C21 1.749 . S O3 N5 1.251 . S O4 N5 1.263 . D N5 C7 1.424 . S C6 C8 1.486 . S C6 H10 1.091 . S C6 H11 1.093 . S C6 H27 1.095 . S C7 C16 1.416 . D C7 C17 1.399 . S C8 C23 1.357 . D H9 N13 1.022 . S H12 C18 1.082 . S N13 C16 1.372 . S N13 C21 1.381 . S N14 C15 1.161 . T C15 C22 1.406 . S C16 C20 1.404 . S C17 C18 1.371 . D C18 C19 1.397 . S C19 C20 1.376 . D C19 H24 1.085 . S C20 H25 1.084 . S C21 C22 1.378 . D C22 C23 1.427 . S C23 H26 1.083 . S